N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine

C21H38N2 — CID 71329852

IUPACN'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCc1ccc(CNCCN)cc1
InChIInChI=1S/C21H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)19-23-18-17-22/h13-16,23H,2-12,17-19,22H2,1H3
InChIKeyCNNKEMRPUMZJMZ-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.20
Rot. Bonds15

About N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine

N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine (PubChem CID 71329852) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
PubChem CID71329852
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC NameN'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCc1ccc(CNCCN)cc1
InChIInChI=1S/C21H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)19-23-18-17-22/h13-16,23H,2-12,17-19,22H2,1H3
InChIKeyCNNKEMRPUMZJMZ-UHFFFAOYSA-N
XLogP5.20
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
CID 142267356
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
methanediol;4-[(4-undecylphenyl)methylamino]butanal
CID 142267639
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propan-2-ol
CID 142267298
5-[(4-nonylphenyl)methylamino]pentane-2,3-diol
CID 70951462
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol
CID 72713336

Frequently Asked Questions

What is the IUPAC name of N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine (CID 71329852) is N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine is CCCCCCCCCCCCc1ccc(CNCCN)cc1.
What is the InChIKey of N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is CNNKEMRPUMZJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)19-23-18-17-22/h13-16,23H,2-12,17-19,22H2,1H3.
What are the key properties of N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine?
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 318.55 g/mol, XLogP of 5.20, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 71329852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).